REMARK Name = BDB054947 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C ALA A 6 1.801 -2.074 -3.906 0.00 0.00 +0.234 C ATOM 2 N PHE A 7 2.697 -3.110 -3.898 0.00 0.00 -0.302 N ATOM 3 H PHE A 7 2.651 -3.833 -4.606 0.00 0.00 +0.150 HD ATOM 4 O ALA A 6 1.710 -1.299 -2.949 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 CA ALA A 6 0.967 -1.873 -5.193 0.00 0.00 +0.156 C ATOM 6 CB ALA A 6 0.161 -3.112 -5.553 0.00 0.00 +0.038 C BRANCH 5 8 ATOM 7 C LEU A 5 -0.532 -0.030 -5.963 0.00 0.00 +0.234 C ATOM 8 N ALA A 6 0.131 -0.694 -4.953 0.00 0.00 -0.303 N ATOM 9 H ALA A 6 0.379 -0.133 -4.144 0.00 0.00 +0.149 HD ATOM 10 O LEU A 5 -0.685 -0.501 -7.084 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 CA LEU A 5 -0.957 1.415 -5.599 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 N LEU A 5 -0.702 1.774 -4.199 0.00 0.00 -0.302 N ATOM 13 H LEU A 5 -1.190 1.290 -3.446 0.00 0.00 +0.150 HD ATOM 14 C PRO A 4 -0.140 2.995 -3.882 0.00 0.00 +0.234 C ATOM 15 O PRO A 4 0.037 3.880 -4.718 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 CA PRO A 4 0.260 3.150 -2.404 0.00 0.00 +0.162 C ATOM 17 N PRO A 4 -0.791 3.734 -1.575 0.00 0.00 -0.288 N ATOM 18 C TRP A 3 -1.765 2.934 -0.989 0.00 0.00 +0.237 C ATOM 19 O TRP A 3 -1.934 1.775 -1.377 0.00 0.00 -0.274 OA ATOM 20 CD PRO A 4 -0.457 5.106 -1.204 0.00 0.00 +0.109 C ATOM 21 CG PRO A 4 0.731 5.477 -2.075 0.00 0.00 +0.021 C ATOM 22 CB PRO A 4 1.426 4.135 -2.259 0.00 0.00 +0.033 C BRANCH 18 23 ATOM 23 CA TRP A 3 -2.479 3.531 0.259 0.00 0.00 +0.163 C BRANCH 23 24 ATOM 24 N TRP A 3 -1.510 3.403 1.354 0.00 0.00 -0.302 N ATOM 25 H TRP A 3 -0.836 2.641 1.297 0.00 0.00 +0.150 HD ATOM 26 C TRP A 2 -1.211 4.317 2.324 0.00 0.00 +0.234 C ATOM 27 O TRP A 2 -0.082 4.290 2.824 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 CA TRP A 2 -2.214 5.439 2.615 0.00 0.00 +0.163 C BRANCH 28 29 ATOM 29 N TRP A 2 -1.816 6.580 1.789 0.00 0.00 -0.302 N ATOM 30 H TRP A 2 -0.827 6.805 1.685 0.00 0.00 +0.150 HD ATOM 31 C ASP A 1 -2.687 7.595 1.467 0.00 0.00 +0.231 C ATOM 32 O ASP A 1 -3.872 7.579 1.782 0.00 0.00 -0.274 OA BRANCH 31 33 ATOM 33 CA ASP A 1 -2.045 8.695 0.591 0.00 0.00 +0.148 C BRANCH 33 34 ATOM 34 N ASP A 1 -0.582 8.775 0.890 0.00 0.00 -0.320 NA ATOM 35 H1 ASP A 1 -0.460 9.243 1.792 0.00 0.00 +0.119 HD ATOM 36 H2 ASP A 1 -0.155 9.408 0.208 0.00 0.00 +0.119 HD ENDBRANCH 33 34 BRANCH 33 37 ATOM 37 CB ASP A 1 -2.728 10.046 0.799 0.00 0.00 +0.148 C BRANCH 37 38 ATOM 38 CG ASP A 1 -4.169 10.051 0.368 0.00 0.00 +0.307 C ATOM 39 OD1 ASP A 1 -5.087 10.579 0.972 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 OD2 ASP A 1 -4.380 9.462 -0.823 0.00 0.00 -0.481 OA ATOM 41 HD2 ASP A 1 -5.356 9.500 -0.920 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 33 37 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 42 ATOM 42 CB TRP A 2 -2.220 5.772 4.118 0.00 0.00 +0.069 C BRANCH 42 43 ATOM 43 CG TRP A 2 -2.870 4.681 4.919 0.00 0.00 -0.020 A ATOM 44 CD2 TRP A 2 -2.222 3.615 5.628 0.00 0.00 +0.003 A ATOM 45 CE2 TRP A 2 -3.222 2.789 6.142 0.00 0.00 +0.047 A ATOM 46 CZ2 TRP A 2 -2.947 1.629 6.876 0.00 0.00 +0.026 A ATOM 47 CH2 TRP A 2 -1.606 1.304 7.096 0.00 0.00 +0.002 A ATOM 48 CZ3 TRP A 2 -0.582 2.103 6.596 0.00 0.00 +0.001 A ATOM 49 NE1 TRP A 2 -4.427 3.328 5.760 0.00 0.00 -0.360 N ATOM 50 HE1 TRP A 2 -5.327 2.906 5.948 0.00 0.00 +0.165 HD ATOM 51 CE3 TRP A 2 -0.876 3.258 5.859 0.00 0.00 +0.010 A ATOM 52 CD1 TRP A 2 -4.230 4.485 5.058 0.00 0.00 +0.087 A ENDBRANCH 42 43 ENDBRANCH 28 42 ENDBRANCH 26 28 ENDBRANCH 23 24 BRANCH 23 53 ATOM 53 CB TRP A 3 -3.889 2.959 0.515 0.00 0.00 +0.069 C BRANCH 53 54 ATOM 54 CG TRP A 3 -4.077 1.933 1.592 0.00 0.00 -0.020 A ATOM 55 CD2 TRP A 3 -5.210 1.798 2.466 0.00 0.00 +0.003 A ATOM 56 CE2 TRP A 3 -4.998 0.671 3.268 0.00 0.00 +0.047 A ATOM 57 CZ2 TRP A 3 -5.920 0.235 4.230 0.00 0.00 +0.026 A ATOM 58 CH2 TRP A 3 -7.088 0.985 4.397 0.00 0.00 +0.002 A ATOM 59 CZ3 TRP A 3 -7.329 2.117 3.621 0.00 0.00 +0.001 A ATOM 60 NE1 TRP A 3 -3.780 0.148 2.913 0.00 0.00 -0.360 N ATOM 61 HE1 TRP A 3 -3.364 -0.691 3.301 0.00 0.00 +0.165 HD ATOM 62 CE3 TRP A 3 -6.406 2.530 2.650 0.00 0.00 +0.010 A ATOM 63 CD1 TRP A 3 -3.213 0.920 1.938 0.00 0.00 +0.087 A ENDBRANCH 53 54 ENDBRANCH 23 53 ENDBRANCH 18 23 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 64 ATOM 64 CB LEU A 5 -2.355 1.803 -6.102 0.00 0.00 +0.034 C BRANCH 64 66 ATOM 65 CD1 LEU A 5 -4.800 1.361 -6.436 0.00 0.00 +0.007 C ATOM 66 CG LEU A 5 -3.524 0.865 -5.744 0.00 0.00 -0.015 C ATOM 67 CD2 LEU A 5 -3.771 0.754 -4.243 0.00 0.00 +0.007 C ENDBRANCH 64 66 ENDBRANCH 11 64 ENDBRANCH 7 11 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 2 68 ATOM 68 CA PHE A 7 3.675 -3.275 -2.819 0.00 0.00 +0.163 C BRANCH 68 69 ATOM 69 C PHE A 7 3.234 -4.384 -1.853 0.00 0.00 +0.234 C ATOM 70 N GLU A 8 3.677 -4.249 -0.557 0.00 0.00 -0.302 N ATOM 71 H GLU A 8 3.986 -3.324 -0.242 0.00 0.00 +0.150 HD ATOM 72 O PHE A 7 2.573 -5.360 -2.207 0.00 0.00 -0.274 OA BRANCH 70 73 ATOM 73 CA GLU A 8 3.803 -5.350 0.410 0.00 0.00 +0.159 C BRANCH 73 74 ATOM 74 C GLU A 8 2.487 -5.912 1.003 0.00 0.00 +0.234 C ATOM 75 N ALA A 9 1.330 -5.628 0.315 0.00 0.00 -0.303 N ATOM 76 H ALA A 9 1.518 -5.443 -0.669 0.00 0.00 +0.149 HD ATOM 77 O GLU A 8 2.505 -6.642 1.997 0.00 0.00 -0.274 OA BRANCH 75 78 ATOM 78 CA ALA A 9 0.141 -6.453 0.536 0.00 0.00 +0.156 C ATOM 79 CB ALA A 9 -0.860 -6.184 -0.589 0.00 0.00 +0.038 C BRANCH 78 80 ATOM 80 C ALA A 9 -0.646 -6.373 1.868 0.00 0.00 +0.234 C ATOM 81 N LEU A 10 -0.671 -5.284 2.680 0.00 0.00 -0.302 N ATOM 82 H LEU A 10 -1.415 -5.361 3.363 0.00 0.00 +0.150 HD ATOM 83 O ALA A 9 -1.431 -7.285 2.165 0.00 0.00 -0.274 OA BRANCH 81 84 ATOM 84 CA LEU A 10 0.040 -4.012 2.645 0.00 0.00 +0.159 C BRANCH 84 85 ATOM 85 C LEU A 10 -0.810 -2.983 1.878 0.00 0.00 +0.234 C ATOM 86 N LEU A 11 -0.210 -2.494 0.734 0.00 0.00 -0.302 N ATOM 87 H LEU A 11 0.748 -2.758 0.535 0.00 0.00 +0.150 HD ATOM 88 O LEU A 10 -1.934 -2.642 2.249 0.00 0.00 -0.274 OA BRANCH 86 89 ATOM 89 CA LEU A 11 -0.762 -1.340 0.028 0.00 0.00 +0.159 C BRANCH 89 90 ATOM 90 C LEU A 11 0.242 -0.181 0.229 0.00 0.00 +0.234 C ATOM 91 N ARG A 12 1.360 -0.158 -0.578 0.00 0.00 -0.301 N ATOM 92 H ARG A 12 1.468 -0.860 -1.314 0.00 0.00 +0.150 HD ATOM 93 O LEU A 11 0.164 0.598 1.188 0.00 0.00 -0.274 OA BRANCH 91 94 ATOM 94 CA ARG A 12 2.572 0.478 -0.072 0.00 0.00 +0.182 C BRANCH 94 95 ATOM 95 C ARG A 12 3.245 -0.576 0.821 0.00 0.00 +0.325 C ATOM 96 O ARG A 12 3.595 -1.689 0.432 0.00 0.00 -0.249 OA BRANCH 95 97 ATOM 97 OXT ARG A 12 3.350 -0.217 2.120 0.00 0.00 -0.479 OA ATOM 98 HXT ARG A 12 2.888 0.620 2.343 0.00 0.00 +0.295 HD ENDBRANCH 95 97 ENDBRANCH 94 95 BRANCH 94 99 ATOM 99 CB ARG A 12 3.532 0.920 -1.179 0.00 0.00 +0.035 C BRANCH 99 100 ATOM 100 CG ARG A 12 4.493 1.997 -0.645 0.00 0.00 +0.026 C BRANCH 100 101 ATOM 101 CD ARG A 12 5.589 2.358 -1.647 0.00 0.00 +0.145 C BRANCH 101 102 ATOM 102 NE ARG A 12 6.561 1.275 -1.710 0.00 0.00 -0.253 NA ATOM 103 CZ ARG A 12 7.607 1.285 -0.971 0.00 0.00 +0.188 C BRANCH 103 104 ATOM 104 NH2 ARG A 12 8.015 2.193 -0.060 0.00 0.00 -0.370 N ATOM 105 HH21 ARG A 12 7.578 3.103 -0.103 0.00 0.00 +0.159 HD ATOM 106 HH22 ARG A 12 9.008 2.249 0.105 0.00 0.00 +0.159 HD ENDBRANCH 103 104 BRANCH 103 107 ATOM 107 NH1 ARG A 12 8.450 0.234 -1.034 0.00 0.00 -0.370 N ATOM 108 HH11 ARG A 12 8.227 -0.365 -1.825 0.00 0.00 +0.159 HD ATOM 109 HH12 ARG A 12 9.435 0.453 -1.011 0.00 0.00 +0.159 HD ENDBRANCH 103 107 ENDBRANCH 101 102 ENDBRANCH 100 101 ENDBRANCH 99 100 ENDBRANCH 94 99 ENDBRANCH 91 94 ENDBRANCH 89 90 BRANCH 89 110 ATOM 110 CB LEU A 11 -1.148 -1.688 -1.411 0.00 0.00 +0.034 C BRANCH 110 111 ATOM 111 CG LEU A 11 -2.500 -2.438 -1.502 0.00 0.00 -0.015 C ATOM 112 CD2 LEU A 11 -2.697 -2.999 -2.910 0.00 0.00 +0.007 C ATOM 113 CD1 LEU A 11 -3.696 -1.565 -1.117 0.00 0.00 +0.007 C ENDBRANCH 110 111 ENDBRANCH 89 110 ENDBRANCH 86 89 ENDBRANCH 84 85 BRANCH 84 114 ATOM 114 CB LEU A 10 0.250 -3.510 4.088 0.00 0.00 +0.034 C BRANCH 114 115 ATOM 115 CG LEU A 10 1.253 -2.349 4.200 0.00 0.00 -0.015 C ATOM 116 CD2 LEU A 10 1.120 -1.668 5.562 0.00 0.00 +0.007 C ATOM 117 CD1 LEU A 10 2.691 -2.837 4.007 0.00 0.00 +0.007 C ENDBRANCH 114 115 ENDBRANCH 84 114 ENDBRANCH 81 84 ENDBRANCH 78 80 ENDBRANCH 75 78 ENDBRANCH 73 74 BRANCH 73 118 ATOM 118 CB GLU A 8 4.694 -6.476 -0.151 0.00 0.00 +0.043 C BRANCH 118 119 ATOM 119 CG GLU A 8 5.138 -7.514 0.885 0.00 0.00 +0.123 C BRANCH 119 120 ATOM 120 CD GLU A 8 4.431 -8.833 0.694 0.00 0.00 +0.305 C ATOM 121 OE1 GLU A 8 4.788 -9.682 -0.113 0.00 0.00 -0.251 OA BRANCH 120 122 ATOM 122 OE2 GLU A 8 3.333 -8.997 1.457 0.00 0.00 -0.481 OA ATOM 123 HE2 GLU A 8 3.060 -8.204 1.979 0.00 0.00 +0.295 HD ENDBRANCH 120 122 ENDBRANCH 119 120 ENDBRANCH 118 119 ENDBRANCH 73 118 ENDBRANCH 70 73 ENDBRANCH 68 69 BRANCH 68 124 ATOM 124 CB PHE A 7 5.058 -3.651 -3.381 0.00 0.00 +0.067 C BRANCH 124 125 ATOM 125 CG PHE A 7 5.580 -2.637 -4.374 0.00 0.00 -0.045 A ATOM 126 CD2 PHE A 7 5.641 -2.935 -5.743 0.00 0.00 +0.004 A ATOM 127 CE2 PHE A 7 6.077 -1.976 -6.658 0.00 0.00 +0.000 A ATOM 128 CZ PHE A 7 6.461 -0.711 -6.216 0.00 0.00 +0.000 A ATOM 129 CE1 PHE A 7 6.413 -0.406 -4.858 0.00 0.00 +0.000 A ATOM 130 CD1 PHE A 7 5.975 -1.364 -3.941 0.00 0.00 +0.004 A ENDBRANCH 124 125 ENDBRANCH 68 124 ENDBRANCH 2 68 TORSDOF 49